2-nitropyrrolo[2,3-d]pyrimidin-4-one

C6H2N4O3 — CID 90746023

IUPAC2-nitropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1N=C([N+](=O)[O-])N=C2N=CC=C12
InChIInChI=1S/C6H2N4O3/c11-5-3-1-2-7-4(3)8-6(9-5)10(12)13/h1-2H
InChIKeyVAIKXVPUWCPPER-UHFFFAOYSA-N
MW178.11 g/mol
LogP-0.43
Rot. Bonds

About 2-nitropyrrolo[2,3-d]pyrimidin-4-one

2-nitropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 90746023) has the molecular formula C6H2N4O3 and a molecular weight of 178.11 g/mol. Its IUPAC name is 2-nitropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-nitropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID90746023
Molecular FormulaC6H2N4O3
Molecular Weight178.11 g/mol
Exact Mass178.01
IUPAC Name2-nitropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1N=C([N+](=O)[O-])N=C2N=CC=C12
InChIInChI=1S/C6H2N4O3/c11-5-3-1-2-7-4(3)8-6(9-5)10(12)13/h1-2H
InChIKeyVAIKXVPUWCPPER-UHFFFAOYSA-N
XLogP-0.43
TPSA97.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-nitropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-nitropyrrolo[2,3-d]pyrimidin-4-one (CID 90746023) is 2-nitropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-nitropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-nitropyrrolo[2,3-d]pyrimidin-4-one is O=C1N=C([N+](=O)[O-])N=C2N=CC=C12.
What is the InChIKey of 2-nitropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VAIKXVPUWCPPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N4O3/c11-5-3-1-2-7-4(3)8-6(9-5)10(12)13/h1-2H.
What are the key properties of 2-nitropyrrolo[2,3-d]pyrimidin-4-one?
2-nitropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 178.11 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 90746023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).